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Compile Data Set for Download or QSAR

Found 127 hits with Last Name = 'tang' and Initial = 'dj'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 200n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134262
PNG
(CHEMBL3746557)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(cc1)C(F)(F)F |c:4|
Show InChI InChI=1S/C25H22F3N5O5/c1-15-29-14-23(33(36)37)31(15)11-12-38-24(35)19-5-3-18(4-6-19)22-13-21(30-32(22)16(2)34)17-7-9-20(10-8-17)25(26,27)28/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 260n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134262
PNG
(CHEMBL3746557)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(cc1)C(F)(F)F |c:4|
Show InChI InChI=1S/C25H22F3N5O5/c1-15-29-14-23(33(36)37)31(15)11-12-38-24(35)19-5-3-18(4-6-19)22-13-21(30-32(22)16(2)34)17-7-9-20(10-8-17)25(26,27)28/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 260n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 280n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 410n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50016095
PNG
(CHEMBL3261192)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2c(F)cccc2Cl)n1CCOC(=O)c1cccc2OCCOc12
Show InChI InChI=1S/C22H17ClFN3O6/c23-16-4-2-5-17(24)14(16)7-8-19-25-13-20(27(29)30)26(19)9-10-33-22(28)15-3-1-6-18-21(15)32-12-11-31-18/h1-8,13H,9-12H2/b8-7-
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n/an/a 450n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method

Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/a 500n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method

Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50134262
PNG
(CHEMBL3746557)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(cc1)C(F)(F)F |c:4|
Show InChI InChI=1S/C25H22F3N5O5/c1-15-29-14-23(33(36)37)31(15)11-12-38-24(35)19-5-3-18(4-6-19)22-13-21(30-32(22)16(2)34)17-7-9-20(10-8-17)25(26,27)28/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 510n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 540n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134236
PNG
(CHEMBL3746473)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O |c:4|
Show InChI InChI=1S/C24H22N6O7/c1-15-25-14-23(30(35)36)27(15)11-12-37-24(32)19-5-3-18(4-6-19)22-13-21(26-28(22)16(2)31)17-7-9-20(10-8-17)29(33)34/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 600n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134236
PNG
(CHEMBL3746473)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O |c:4|
Show InChI InChI=1S/C24H22N6O7/c1-15-25-14-23(30(35)36)27(15)11-12-37-24(32)19-5-3-18(4-6-19)22-13-21(26-28(22)16(2)31)17-7-9-20(10-8-17)29(33)34/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 601n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Tyrosine--tRNA ligase


(Staphylococcus aureus (strain MSSA476))		BDBM199134
PNG
(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-5-(4-m...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccccc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O
Show InChI InChI=1S/C23H21N5O5/c1-16-24-15-22(28(30)31)26(16)12-13-33-23(29)20-14-21(17-8-10-19(32-2)11-9-17)27(25-20)18-6-4-3-5-7-18/h3-11,14-15H,12-13H2,1-2H3
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n/an/a 920n/an/an/an/a7.9n/a



Nanjing University



Assay Description
The assays were conducted at 37 °C in a mixture containing 100 mM Tris/Cl pH 7.9, 50 mM KCl, 16 mM MgCl2, 5 mM ATP, 3 mM DTT, 4 mg/ml E. coli MRE600 ...

Chem Biol Drug Des 88: 592-8 (2016)


Article DOI: 10.1111/cbdd.12793
BindingDB Entry DOI: 10.7270/Q2V69HDF
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50016096
PNG
(CHEMBL3261193)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2cccc3ccccc23)n1CCOC(=O)c1cccc2OCCOc12
Show InChI InChI=1S/C26H21N3O6/c30-26(21-9-4-10-22-25(21)34-16-15-33-22)35-14-13-28-23(27-17-24(28)29(31)32)12-11-19-7-3-6-18-5-1-2-8-20(18)19/h1-12,17H,13-16H2/b12-11-
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n/an/a 1.01E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method

Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134258
PNG
(CHEMBL3746711)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(I)cc1 |c:4|
Show InChI InChI=1S/C24H22IN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 1.26E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134258
PNG
(CHEMBL3746711)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(I)cc1 |c:4|
Show InChI InChI=1S/C24H22IN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 1.26E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134241
PNG
(CHEMBL3746642)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)c1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(cc1)[N+]([O-])=O |c:25|
Show InChI InChI=1S/C25H24N6O7/c1-15(14-28-16(2)26-13-24(28)31(36)37)38-25(33)20-6-4-19(5-7-20)23-12-22(27-29(23)17(3)32)18-8-10-21(11-9-18)30(34)35/h4-11,13,15,23H,12,14H2,1-3H3
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n/an/a 1.45E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134241
PNG
(CHEMBL3746642)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)c1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(cc1)[N+]([O-])=O |c:25|
Show InChI InChI=1S/C25H24N6O7/c1-15(14-28-16(2)26-13-24(28)31(36)37)38-25(33)20-6-4-19(5-7-20)23-12-22(27-29(23)17(3)32)18-8-10-21(11-9-18)30(34)35/h4-11,13,15,23H,12,14H2,1-3H3
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n/an/a 1.45E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Tyrosine--tRNA ligase


(Staphylococcus aureus (strain MSSA476))		BDBM199139
PNG
(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-1-(4-c...)
Show SMILES COc1ccc(cc1)-c1cc(nn1-c1ccc(Cl)cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O
Show InChI InChI=1S/C23H20ClN5O5/c1-15-25-14-22(29(31)32)27(15)11-12-34-23(30)20-13-21(16-3-9-19(33-2)10-4-16)28(26-20)18-7-5-17(24)6-8-18/h3-10,13-14H,11-12H2,1-2H3
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n/an/a 1.67E+3n/an/an/an/a7.9n/a



Nanjing University



Assay Description
The assays were conducted at 37 °C in a mixture containing 100 mM Tris/Cl pH 7.9, 50 mM KCl, 16 mM MgCl2, 5 mM ATP, 3 mM DTT, 4 mg/ml E. coli MRE600 ...

Chem Biol Drug Des 88: 592-8 (2016)


Article DOI: 10.1111/cbdd.12793
BindingDB Entry DOI: 10.7270/Q2V69HDF
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50016084
PNG
(CHEMBL3261182)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2ccc(Br)cc2)n1CCOC(=O)c1cccc2OCCOc12
Show InChI InChI=1S/C22H18BrN3O6/c23-16-7-4-15(5-8-16)6-9-19-24-14-20(26(28)29)25(19)10-11-32-22(27)17-2-1-3-18-21(17)31-13-12-30-18/h1-9,14H,10-13H2/b9-6-
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n/an/a 1.75E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method

Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)		BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 1.80E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin preincubated for 20 mins by turbidimetry

Eur J Med Chem 85: 341-51 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.082
BindingDB Entry DOI: 10.7270/Q29C7036
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50134236
PNG
(CHEMBL3746473)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O |c:4|
Show InChI InChI=1S/C24H22N6O7/c1-15-25-14-23(30(35)36)27(15)11-12-37-24(32)19-5-3-18(4-6-19)22-13-21(26-28(22)16(2)31)17-7-9-20(10-8-17)29(33)34/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 2.06E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)		BDBM50056757
PNG
(CHEMBL3331011)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2ccc(Cl)cc2Cl)n1CCOC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H16Cl2N4O4/c23-15-7-5-14(18(24)11-15)6-8-20-26-13-21(28(30)31)27(20)9-10-32-22(29)17-12-25-19-4-2-1-3-16(17)19/h1-8,11-13,25H,9-10H2/b8-6-
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UniProtKB/TrEMBL

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n/an/a 2.40E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin preincubated for 20 mins by turbidimetry

Eur J Med Chem 85: 341-51 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.082
BindingDB Entry DOI: 10.7270/Q29C7036
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50134258
PNG
(CHEMBL3746711)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(I)cc1 |c:4|
Show InChI InChI=1S/C24H22IN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 2.75E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50016080
PNG
(CHEMBL3261178)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2cccc(Cl)c2)n1CCOC(=O)c1cccc2OCCOc12
Show InChI InChI=1S/C22H18ClN3O6/c23-16-4-1-3-15(13-16)7-8-19-24-14-20(26(28)29)25(19)9-10-32-22(27)17-5-2-6-18-21(17)31-12-11-30-18/h1-8,13-14H,9-12H2/b8-7-
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n/an/a 3.42E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method

Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50134264
PNG
(CHEMBL3746212)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(Br)cc1 |c:4|
Show InChI InChI=1S/C24H22BrN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 3.45E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50134241
PNG
(CHEMBL3746642)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)c1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(cc1)[N+]([O-])=O |c:25|
Show InChI InChI=1S/C25H24N6O7/c1-15(14-28-16(2)26-13-24(28)31(36)37)38-25(33)20-6-4-19(5-7-20)23-12-22(27-29(23)17(3)32)18-8-10-21(11-9-18)30(34)35/h4-11,13,15,23H,12,14H2,1-3H3
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n/an/a 3.53E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50134256
PNG
(CHEMBL3747281)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(F)cc1 |c:4|
Show InChI InChI=1S/C24H22FN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 4.07E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50134254
PNG
(CHEMBL3747277)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(Cl)cc1 |c:4|
Show InChI InChI=1S/C24H22ClN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 4.10E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134264
PNG
(CHEMBL3746212)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(Br)cc1 |c:4|
Show InChI InChI=1S/C24H22BrN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 4.13E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134264
PNG
(CHEMBL3746212)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(Br)cc1 |c:4|
Show InChI InChI=1S/C24H22BrN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 4.13E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50016085
PNG
(CHEMBL3261183)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2ccccc2F)n1CCOC(=O)c1cccc2OCCOc12
Show InChI InChI=1S/C22H18FN3O6/c23-17-6-2-1-4-15(17)8-9-19-24-14-20(26(28)29)25(19)10-11-32-22(27)16-5-3-7-18-21(16)31-13-12-30-18/h1-9,14H,10-13H2/b9-8-
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n/an/a 4.34E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method

Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Tyrosine--tRNA ligase


(Staphylococcus aureus (strain MSSA476))		BDBM199144
PNG
(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-1-phen...)
Show SMILES Cc1ncc(n1CCOC(=O)c1cc(-c2ccccc2C)n(n1)-c1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C23H21N5O4/c1-16-8-6-7-11-19(16)21-14-20(25-27(21)18-9-4-3-5-10-18)23(29)32-13-12-26-17(2)24-15-22(26)28(30)31/h3-11,14-15H,12-13H2,1-2H3
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n/an/a 4.55E+3n/an/an/an/a7.9n/a



Nanjing University



Assay Description
The assays were conducted at 37 °C in a mixture containing 100 mM Tris/Cl pH 7.9, 50 mM KCl, 16 mM MgCl2, 5 mM ATP, 3 mM DTT, 4 mg/ml E. coli MRE600 ...

Chem Biol Drug Des 88: 592-8 (2016)


Article DOI: 10.1111/cbdd.12793
BindingDB Entry DOI: 10.7270/Q2V69HDF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134256
PNG
(CHEMBL3747281)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(F)cc1 |c:4|
Show InChI InChI=1S/C24H22FN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 5.02E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134256
PNG
(CHEMBL3747281)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(F)cc1 |c:4|
Show InChI InChI=1S/C24H22FN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 5.02E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Tyrosine--tRNA ligase


(Staphylococcus aureus (strain MSSA476))		BDBM199145
PNG
(2-(2-Methyl-5-nitro-1H-imidazol-1-yl)-ethyl-1-(4-c...)
Show SMILES Cc1ncc(n1CCOC(=O)c1cc(-c2ccccc2C)n(n1)-c1ccc(Cl)cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H20ClN5O4/c1-15-5-3-4-6-19(15)21-13-20(26-28(21)18-9-7-17(24)8-10-18)23(30)33-12-11-27-16(2)25-14-22(27)29(31)32/h3-10,13-14H,11-12H2,1-2H3
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n/an/a 5.11E+3n/an/an/an/a7.9n/a



Nanjing University



Assay Description
The assays were conducted at 37 °C in a mixture containing 100 mM Tris/Cl pH 7.9, 50 mM KCl, 16 mM MgCl2, 5 mM ATP, 3 mM DTT, 4 mg/ml E. coli MRE600 ...

Chem Biol Drug Des 88: 592-8 (2016)


Article DOI: 10.1111/cbdd.12793
BindingDB Entry DOI: 10.7270/Q2V69HDF
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50016087
PNG
(CHEMBL3261184)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2cccc(F)c2)n1CCOC(=O)c1cccc2OCCOc12
Show InChI InChI=1S/C22H18FN3O6/c23-16-4-1-3-15(13-16)7-8-19-24-14-20(26(28)29)25(19)9-10-32-22(27)17-5-2-6-18-21(17)31-12-11-30-18/h1-8,13-14H,9-12H2/b8-7-
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n/an/a 5.21E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method

Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50134263
PNG
(CHEMBL3746421)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)c1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(cc1)C(F)(F)F |c:25|
Show InChI InChI=1S/C26H24F3N5O5/c1-15(14-32-16(2)30-13-24(32)34(37)38)39-25(36)20-6-4-19(5-7-20)23-12-22(31-33(23)17(3)35)18-8-10-21(11-9-18)26(27,28)29/h4-11,13,15,23H,12,14H2,1-3H3
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n/an/a 5.62E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134267
PNG
(CHEMBL3747776)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)c1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(Br)cc1 |c:25|
Show InChI InChI=1S/C25H24BrN5O5/c1-15(14-29-16(2)27-13-24(29)31(34)35)36-25(33)20-6-4-19(5-7-20)23-12-22(28-30(23)17(3)32)18-8-10-21(26)11-9-18/h4-11,13,15,23H,12,14H2,1-3H3
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n/an/a 5.96E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134267
PNG
(CHEMBL3747776)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)c1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(Br)cc1 |c:25|
Show InChI InChI=1S/C25H24BrN5O5/c1-15(14-29-16(2)27-13-24(29)31(34)35)36-25(33)20-6-4-19(5-7-20)23-12-22(28-30(23)17(3)32)18-8-10-21(26)11-9-18/h4-11,13,15,23H,12,14H2,1-3H3
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n/an/a 5.97E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)		BDBM50056748
PNG
(CHEMBL3331002)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2ccccc2[N+]([O-])=O)n1CCOC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H17N5O6/c28-22(17-13-23-18-7-3-2-6-16(17)18)33-12-11-25-20(24-14-21(25)27(31)32)10-9-15-5-1-4-8-19(15)26(29)30/h1-10,13-14,23H,11-12H2/b10-9-
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n/an/a 6.30E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin preincubated for 20 mins by turbidimetry

Eur J Med Chem 85: 341-51 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.082
BindingDB Entry DOI: 10.7270/Q29C7036
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50016079
PNG
(CHEMBL3260970)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2ccccc2Cl)n1CCOC(=O)c1cccc2OCCOc12
Show InChI InChI=1S/C22H18ClN3O6/c23-17-6-2-1-4-15(17)8-9-19-24-14-20(26(28)29)25(19)10-11-32-22(27)16-5-3-7-18-21(16)31-13-12-30-18/h1-9,14H,10-13H2/b9-8-
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n/an/a 6.55E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method

Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134257
PNG
(CHEMBL3747152)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)c1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(F)cc1 |c:25|
Show InChI InChI=1S/C25H24FN5O5/c1-15(14-29-16(2)27-13-24(29)31(34)35)36-25(33)20-6-4-19(5-7-20)23-12-22(28-30(23)17(3)32)18-8-10-21(26)11-9-18/h4-11,13,15,23H,12,14H2,1-3H3
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n/an/a 6.58E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134257
PNG
(CHEMBL3747152)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)c1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(F)cc1 |c:25|
Show InChI InChI=1S/C25H24FN5O5/c1-15(14-29-16(2)27-13-24(29)31(34)35)36-25(33)20-6-4-19(5-7-20)23-12-22(28-30(23)17(3)32)18-8-10-21(26)11-9-18/h4-11,13,15,23H,12,14H2,1-3H3
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n/an/a 6.59E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134263
PNG
(CHEMBL3746421)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)c1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(cc1)C(F)(F)F |c:25|
Show InChI InChI=1S/C26H24F3N5O5/c1-15(14-32-16(2)30-13-24(32)34(37)38)39-25(36)20-6-4-19(5-7-20)23-12-22(31-33(23)17(3)35)18-8-10-21(11-9-18)26(27,28)29/h4-11,13,15,23H,12,14H2,1-3H3
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n/an/a 6.67E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134263
PNG
(CHEMBL3746421)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)c1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(cc1)C(F)(F)F |c:25|
Show InChI InChI=1S/C26H24F3N5O5/c1-15(14-32-16(2)30-13-24(32)34(37)38)39-25(36)20-6-4-19(5-7-20)23-12-22(31-33(23)17(3)35)18-8-10-21(11-9-18)26(27,28)29/h4-11,13,15,23H,12,14H2,1-3H3
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n/an/a 6.68E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)		BDBM50056750
PNG
(CHEMBL3331004)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2ccc(cc2)[N+]([O-])=O)n1CCOC(=O)c1c[nH]c2ccccc12
Show InChI InChI=1S/C22H17N5O6/c28-22(18-13-23-19-4-2-1-3-17(18)19)33-12-11-25-20(24-14-21(25)27(31)32)10-7-15-5-8-16(9-6-15)26(29)30/h1-10,13-14,23H,11-12H2/b10-7-
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n/an/a 6.90E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of bovine brain tubulin preincubated for 20 mins by turbidimetry

Eur J Med Chem 85: 341-51 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.082
BindingDB Entry DOI: 10.7270/Q29C7036
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134254
PNG
(CHEMBL3747277)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(Cl)cc1 |c:4|
Show InChI InChI=1S/C24H22ClN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 7.37E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50134254
PNG
(CHEMBL3747277)
Show SMILES CC(=O)N1N=C(CC1c1ccc(cc1)C(=O)OCCn1c(C)ncc1[N+]([O-])=O)c1ccc(Cl)cc1 |c:4|
Show InChI InChI=1S/C24H22ClN5O5/c1-15-26-14-23(30(33)34)28(15)11-12-35-24(32)19-5-3-18(4-6-19)22-13-21(27-29(22)16(2)31)17-7-9-20(25)10-8-17/h3-10,14,22H,11-13H2,1-2H3
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n/an/a 7.38E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
Focal adhesion kinase 1


(Homo sapiens (Human))		BDBM50016088
PNG
(CHEMBL3261185)
Show SMILES [O-][N+](=O)c1cnc(\C=C/c2ccc(F)cc2)n1CCOC(=O)c1cccc2OCCOc12
Show InChI InChI=1S/C22H18FN3O6/c23-16-7-4-15(5-8-16)6-9-19-24-14-20(26(28)29)25(19)10-11-32-22(27)17-2-1-3-18-21(17)31-13-12-30-18/h1-9,14H,10-13H2/b9-6-
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n/an/a 8.01E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) assembly after 20 mins by turbidimetric method

Bioorg Med Chem 22: 2947-54 (2014)


Article DOI: 10.1016/j.bmc.2014.04.005
BindingDB Entry DOI: 10.7270/Q25B041Q
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))		BDBM50134267
PNG
(CHEMBL3747776)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)c1ccc(cc1)C1CC(=NN1C(C)=O)c1ccc(Br)cc1 |c:25|
Show InChI InChI=1S/C25H24BrN5O5/c1-15(14-29-16(2)27-13-24(29)31(34)35)36-25(33)20-6-4-19(5-7-20)23-12-22(28-30(23)17(3)32)18-8-10-21(26)11-9-18/h4-11,13,15,23H,12,14H2,1-3H3
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n/an/a 8.27E+3n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometr...

Bioorg Med Chem Lett 26: 677-83 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.040
BindingDB Entry DOI: 10.7270/Q2K35WH9
More data for this
Ligand-Target Pair
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